AMBER Archive (2005)

Subject: AMBER: xleap, lib file question

From: opitz_at_che.udel.edu
Date: Wed Apr 13 2005 - 16:36:51 CDT

('binary' encoding is not supported, stored as-is) Dear Amber Community,

I have a pdb file for a relatively small organic molecule. After
importing it into xleap, I modify it by adding a few atoms within the
unit editor.
At this point I can save the *.lib file, but cannot save the *.prmtop and
*.inpcrd file, because I haven't specified the atom types. This I don't
want to do until after I have run the modified structure through
antechamber (to get the atom types from the prepin file).
Therefore, is there a way to get a pdb file from the *.lib file saved
from xleap?
Other suggestions of how to get around this would also be welcome.

Best Regards,

Armin

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